UCSF

ZINC03612873

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 17 Yes

CAS Number: 150586-58-6

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.02 1.55 -7.58 1 2 0 28 230.286 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2089 0.47 Binding ≤ 10μM
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.67 Binding ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 14 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 7.2443596 0.67 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 6.76082975 0.67 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 13.8038426 0.65 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 2089.29613 0.47 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 7.2443596 0.67 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 6.76082975 0.67 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 13.8038426 0.65 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (z) signalling events

Analogs ( Draw Identity 99% 90% 80% 70% )